REMARK Name = BDB049159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.255 1.240 0.986 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -1.311 3.175 -0.753 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.837 2.505 0.357 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.021 3.236 0.759 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.181 4.297 -0.132 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.241 5.212 -0.055 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.168 5.040 0.975 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.042 4.003 1.892 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -6.490 6.137 1.110 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.976 3.098 1.794 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.140 4.240 -1.019 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -1.982 4.891 -1.778 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 0.674 1.995 -1.395 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -0.141 2.891 -1.542 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -0.013 3.783 -2.547 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 0.805 3.489 -3.003 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.720 1.502 2.364 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.595 1.336 2.786 0.00 0.00 -0.195 N ATOM 19 N LIG 1 0.719 1.976 3.979 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -0.500 2.332 4.342 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.402 2.038 3.366 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.711 0.651 2.234 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.563 -0.384 1.306 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.687 -1.033 0.778 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.965 -0.661 1.185 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.119 0.323 2.159 0.00 0.00 +0.048 A ATOM 27 C LIG 1 3.001 0.978 2.683 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 5.114 -1.251 0.737 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.141 -1.477 -0.674 0.00 0.00 +0.265 C BRANCH 29 30 ATOM 30 C LIG 1 6.560 -1.813 -1.071 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.105 -3.103 -0.945 0.00 0.00 +0.024 A ATOM 32 BR LIG 1 6.094 -4.581 -0.295 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 8.436 -3.349 -1.304 0.00 0.00 +0.015 A ATOM 34 C LIG 1 9.241 -2.311 -1.780 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.721 -1.024 -1.892 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.393 -0.776 -1.539 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 N LIG 1 -2.264 0.165 1.034 0.00 0.00 -0.300 NA ATOM 38 H LIG 1 -3.055 0.508 1.576 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -2.728 -0.322 -0.274 0.00 0.00 +0.061 C ATOM 40 C LIG 1 -4.082 -1.075 -0.110 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.604 -1.466 -1.508 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -3.600 -2.398 -2.207 0.00 0.00 -0.010 C ATOM 43 C LIG 1 -3.417 -3.668 -1.358 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.894 -3.296 0.040 0.00 0.00 -0.010 C ATOM 45 C LIG 1 -1.544 -2.570 -0.102 0.00 0.00 +0.008 C ATOM 46 C LIG 1 -2.246 -1.679 -2.337 0.00 0.00 +0.008 C ATOM 47 C LIG 1 -3.903 -2.359 0.725 0.00 0.00 +0.008 C ATOM 48 C LIG 1 -1.713 -1.287 -0.943 0.00 0.00 +0.007 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 10